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{
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{
"id": "mp-1214543",
"created_at": "2022-09-04T14:45:33.923589Z",
"structure_string": "Ca8 P16 H40 N8 O56\n1.0\n17.809948 0.000000 0.000000\n0.000000 7.353153 0.000000\n0.000000 7.220644 10.662042\nCa P H N O\n8 16 40 8 56\ndirect\n0.220833 0.863365 0.655644 Ca\n0.779167 0.136635 0.344356 Ca\n0.720833 0.136635 0.844356 Ca\n0.279167 0.863365 0.155644 Ca\n0.253387 0.282981 0.735088 Ca\n0.746613 0.717019 0.264912 Ca\n0.753387 0.717019 0.764912 Ca\n0.246613 0.282981 0.235088 Ca\n0.393348 0.703901 0.583925 P\n0.606652 0.296099 0.416075 P\n0.893348 0.296099 0.916075 P\n0.106652 0.703901 0.083925 P\n0.081396 0.985038 0.801257 P\n0.918604 0.014962 0.198743 P\n0.581396 0.014962 0.698743 P\n0.418604 0.985038 0.301257 P\n0.788526 0.644123 0.559906 P\n0.211474 0.355877 0.440094 P\n0.288526 0.355877 0.940094 P\n0.711474 0.644123 0.059906 P\n0.337502 0.738929 0.933626 P\n0.662498 0.261071 0.066374 P\n0.837502 0.261071 0.566374 P\n0.162498 0.738929 0.433626 P\n0.399435 0.350164 0.548853 H\n0.600565 0.649836 0.451147 H\n0.899435 0.649836 0.951147 H\n0.100565 0.350164 0.048853 H\n0.933494 0.781823 0.607890 H\n0.066506 0.218177 0.392110 H\n0.433494 0.218177 0.892110 H\n0.566506 0.781823 0.107890 H\n0.447895 0.871968 0.836691 H\n0.552105 0.128032 0.163309 H\n0.947895 0.128032 0.663309 H\n0.052105 0.871968 0.336691 H\n0.483746 0.441167 0.786112 H\n0.516254 0.558833 0.213888 H\n0.983746 0.558833 0.713888 H\n0.016254 0.441167 0.286112 H\n0.483095 0.840228 0.679218 H\n0.516905 0.159772 0.320782 H\n0.983095 0.159772 0.820782 H\n0.016905 0.840228 0.179218 H\n0.018845 0.808682 0.663668 H\n0.981155 0.191318 0.336332 H\n0.518845 0.191318 0.836332 H\n0.481155 0.808682 0.163668 H\n0.879111 0.852264 0.973549 H\n0.120889 0.147736 0.026451 H\n0.379111 0.147736 0.526451 H\n0.620889 0.852264 0.473549 H\n0.953601 0.688005 0.049934 H\n0.046399 0.311995 0.950066 H\n0.453601 0.311995 0.450066 H\n0.546399 0.688005 0.549934 H\n0.016853 0.730394 0.563679 H\n0.983147 0.269606 0.436321 H\n0.516853 0.269606 0.936321 H\n0.483147 0.730394 0.063679 H\n0.135358 0.410416 0.912264 H\n0.864642 0.589584 0.087736 H\n0.635358 0.589584 0.587736 H\n0.364642 0.410416 0.412264 H\n0.987967 0.721668 0.636089 N\n0.012033 0.278332 0.363911 N\n0.487967 0.278332 0.863911 N\n0.512033 0.721668 0.136089 N\n0.900447 0.693964 0.014687 N\n0.099553 0.306036 0.985313 N\n0.400447 0.306036 0.485313 N\n0.599553 0.693964 0.514687 N\n0.495355 0.942566 0.714713 O\n0.504645 0.057434 0.285287 O\n0.995355 0.057434 0.785287 O\n0.004645 0.942566 0.214713 O\n0.631511 0.838457 0.712808 O\n0.368489 0.161543 0.287192 O\n0.131511 0.161543 0.787192 O\n0.868489 0.838457 0.212808 O\n0.421672 0.825341 0.918352 O\n0.578328 0.174659 0.081648 O\n0.921672 0.174659 0.581648 O\n0.078328 0.825341 0.418352 O\n0.828495 0.817741 0.570030 O\n0.171505 0.182259 0.429970 O\n0.328495 0.182259 0.929970 O\n0.671505 0.817741 0.070030 O\n0.095910 0.900894 0.718736 O\n0.904090 0.099106 0.281264 O\n0.595910 0.099106 0.781264 O\n0.404090 0.900894 0.218736 O\n0.340273 0.872219 0.576399 O\n0.659727 0.127781 0.423601 O\n0.840273 0.127781 0.923601 O\n0.159727 0.872219 0.076399 O\n0.085202 0.768724 0.943264 O\n0.914798 0.231276 0.056736 O\n0.585202 0.231276 0.556736 O\n0.414798 0.768724 0.443264 O\n0.248006 0.246859 0.568908 O\n0.751994 0.753141 0.431092 O\n0.748006 0.753141 0.931092 O\n0.251994 0.246859 0.068908 O\n0.188436 0.662907 0.563803 O\n0.811564 0.337093 0.436197 O\n0.688436 0.337093 0.936197 O\n0.311564 0.662907 0.063803 O\n0.470828 0.704545 0.640405 O\n0.529172 0.295455 0.359595 O\n0.970828 0.295455 0.859595 O\n0.029172 0.704545 0.140405 O\n0.352373 0.525306 0.928042 O\n0.647627 0.474694 0.071958 O\n0.852373 0.474694 0.571958 O\n0.147627 0.525306 0.428042 O\n0.288794 0.898869 0.822389 O\n0.711206 0.101131 0.177611 O\n0.788794 0.101131 0.677611 O\n0.211206 0.898869 0.322389 O\n0.364796 0.470050 0.647081 O\n0.635204 0.529950 0.352919 O\n0.864796 0.529950 0.852919 O\n0.135204 0.470050 0.147081 O\n0.233303 0.490324 0.830139 O\n0.766697 0.509676 0.169861 O\n0.733303 0.509676 0.669861 O\n0.266697 0.490324 0.330139 O\n",
"nsites": 128,
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"elements": [
"Ca",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O-P",
"density": 2.217402723259624,
"density_atomic": 0.09167128658752575,
"volume": 1396.2932643886086,
"volume_molar": 6.5692770159282,
"formula_full": "Ca8 P16 H40 N8 O56",
"formula_reduced": "CaP2H5NO7",
"formula_anonymous": "ABC2D5E7",
"energy": -849.92068951,
"energy_per_atom": -6.640005386796875,
"energy_above_hull": null,
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"energy_uncorrected": -808.56068951,
"band_gap": 5.2103,
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"is_magnetic": false,
"total_magnetization": 0.0010525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.859000Z",
"spacegroup": 14
},
{
"id": "mp-1079513",
"created_at": "2022-09-04T14:45:33.344621Z",
"structure_string": "K4 As4 Pt2\n1.0\n3.271864 -7.098755 0.000000\n3.271864 7.098755 0.000000\n0.000000 0.000000 6.326907\nK As Pt\n4 4 2\ndirect\n0.580806 0.419194 0.750000 K\n0.419194 0.580806 0.250000 K\n0.203976 0.796024 0.750000 K\n0.796024 0.203976 0.250000 K\n0.702095 0.920478 0.750000 As\n0.920478 0.702095 0.250000 As\n0.297905 0.079522 0.250000 As\n0.079522 0.297905 0.750000 As\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 10,
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"elements": [
"K",
"As",
"Pt"
],
"chemical_system": "As-K-Pt",
"density": 4.78131845271829,
"density_atomic": 0.0340252341638611,
"volume": 293.8995203336824,
"volume_molar": 17.69904280745918,
"formula_full": "K4 As4 Pt2",
"formula_reduced": "K2As2Pt",
"formula_anonymous": "AB2C2",
"energy": -40.21485168,
"energy_per_atom": -4.021485168,
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"formation_energy": null,
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"energy_uncorrected": -40.21485168,
"band_gap": 0.3521000000000001,
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"updated_at": "2021-11-28T01:37:12.669000Z",
"spacegroup": 63
},
{
"id": "mp-30292",
"created_at": "2022-09-04T14:45:33.407871Z",
"structure_string": "Nd8 Se6 N4\n1.0\n5.114440 6.589732 0.000000\n-5.114440 6.589732 0.000000\n0.000000 0.022939 6.499065\nNd Se N\n8 6 4\ndirect\n0.244611 0.085607 0.572164 Nd\n0.914393 0.755389 0.927836 Nd\n0.755389 0.914393 0.427836 Nd\n0.085607 0.244611 0.072164 Nd\n0.810579 0.442918 0.529884 Nd\n0.557082 0.189421 0.970116 Nd\n0.189421 0.557082 0.470116 Nd\n0.442918 0.810579 0.029884 Nd\n0.746469 0.483972 0.035318 Se\n0.096628 0.903372 0.250000 Se\n0.516028 0.253531 0.464682 Se\n0.253531 0.516028 0.964682 Se\n0.903372 0.096628 0.750000 Se\n0.483972 0.746469 0.535318 Se\n0.081832 0.329424 0.414767 N\n0.329424 0.081832 0.914767 N\n0.918168 0.670576 0.585233 N\n0.670576 0.918168 0.085233 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"Se",
"N"
],
"chemical_system": "N-Nd-Se",
"density": 6.382237679197415,
"density_atomic": 0.04108902048848694,
"volume": 438.0732318757407,
"volume_molar": 14.656325919687943,
"formula_full": "Nd8 Se6 N4",
"formula_reduced": "Nd4Se3N2",
"formula_anonymous": "A2B3C4",
"energy": -127.8288672,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -123.5528672,
"band_gap": 1.3709999999999996,
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"updated_at": "2021-11-28T01:37:09.691000Z",
"spacegroup": 15
},
{
"id": "mp-1066771",
"created_at": "2022-09-04T14:45:33.475946Z",
"structure_string": "Zr2 Si2\n1.0\n-2.593619 2.593619 2.806226\n2.593619 -2.593619 2.806226\n2.593619 2.593619 -2.806226\nZr Si\n2 2\ndirect\n0.750000 0.250000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.250000 0.750000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 4,
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"elements": [
"Zr",
"Si"
],
"chemical_system": "Si-Zr",
"density": 5.24758069081229,
"density_atomic": 0.052974272091410174,
"volume": 75.50835230161857,
"volume_molar": 11.368048152900425,
"formula_full": "Zr2 Si2",
"formula_reduced": "ZrSi",
"formula_anonymous": "AB",
"energy": -28.00155174,
"energy_per_atom": -7.000387935,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -28.14355174,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.003667,
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"updated_at": "2021-11-28T01:37:04.505000Z",
"spacegroup": 141
},
{
"id": "mp-1100623",
"created_at": "2022-09-04T14:45:33.493777Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.437969 4.921601 0.000000\n-1.437969 4.921601 0.000000\n0.000000 3.089749 20.503541\nLi Mn Co O\n9 2 5 16\ndirect\n0.247931 0.247931 0.069630 Li\n0.758223 0.758223 0.183293 Li\n0.258539 0.258539 0.313227 Li\n0.747811 0.747811 0.433025 Li\n0.253700 0.253700 0.563203 Li\n0.752392 0.752392 0.682519 Li\n0.248563 0.248563 0.816374 Li\n0.742240 0.742240 0.939844 Li\n0.498298 0.498298 0.123668 Li\n0.993373 0.993373 0.006341 Mn\n0.000572 0.000572 0.750057 Mn\n0.013173 0.013173 0.239807 Co\n0.499049 0.499049 0.373078 Co\n0.000806 0.000806 0.498149 Co\n0.502824 0.502824 0.621962 Co\n0.492246 0.492246 0.878614 Co\n0.385942 0.385942 0.972261 O\n0.883340 0.883340 0.085899 O\n0.393864 0.393864 0.222636 O\n0.881584 0.881584 0.345373 O\n0.392115 0.392115 0.469308 O\n0.882241 0.882241 0.594264 O\n0.389438 0.389438 0.719398 O\n0.876081 0.876081 0.849955 O\n0.125406 0.125406 0.162529 O\n0.606390 0.606390 0.279971 O\n0.118868 0.118868 0.402920 O\n0.609093 0.609093 0.528164 O\n0.122298 0.122298 0.651735 O\n0.610142 0.610142 0.783125 O\n0.105385 0.105385 0.911287 O\n0.608073 0.608073 0.028386 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.13688532646032,
"density_atomic": 0.11026436634966195,
"volume": 290.21161649380036,
"volume_molar": 5.461547514727511,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.04411884,
"energy_per_atom": -6.50137871375,
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"updated_at": "2021-11-28T01:36:55.541000Z",
"spacegroup": 8
},
{
"id": "mp-1044527",
"created_at": "2022-09-04T14:45:33.794601Z",
"structure_string": "Pr2 Mg2 V4 O12\n1.0\n5.492876 0.000000 0.000000\n0.000000 5.345467 0.000000\n0.000000 5.313281 7.709840\nPr Mg V O\n2 2 4 12\ndirect\n0.298339 0.759143 0.249829 Pr\n0.701661 0.759143 0.749829 Pr\n0.801352 0.231633 0.248004 Mg\n0.198648 0.231633 0.748004 Mg\n0.758476 0.995470 0.001213 V\n0.752664 0.498401 0.499814 V\n0.241524 0.995470 0.501213 V\n0.247336 0.498401 0.999814 V\n0.803694 0.334363 0.750493 O\n0.018606 0.150516 0.055258 O\n0.029129 0.775348 0.443030 O\n0.542438 0.883816 0.442686 O\n0.555448 0.251288 0.061029 O\n0.275462 0.620073 0.748653 O\n0.196306 0.334363 0.250493 O\n0.970871 0.775348 0.943030 O\n0.981394 0.150516 0.555258 O\n0.457562 0.883816 0.942686 O\n0.444552 0.251288 0.561029 O\n0.724538 0.620073 0.248653 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-Pr-V",
"density": 5.326783182369491,
"density_atomic": 0.08834850042383335,
"volume": 226.37622488275642,
"volume_molar": 6.816347454806869,
"formula_full": "Pr2 Mg2 V4 O12",
"formula_reduced": "PrMgV2O6",
"formula_anonymous": "ABC2D6",
"energy": -166.77545192000002,
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"band_gap": 0.8948999999999998,
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"updated_at": "2021-11-28T01:37:11.394000Z",
"spacegroup": 7
},
{
"id": "mp-679989",
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